Re: [AMBER] entropy from mass weighted covariance matrix

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 14 Jul 2010 15:30:32 -0400

Hello,

I believe this corresponds to the quasi-harmonic approximation to the entropy, right? I think if you do it correctly, ptraj will calculate the entropy for you. This is actually done in MMPBSA.py by setting entropy=1 in the input file. You don't have to use that script, but the code will show you how to do it.

Good luck!
Jason 

--
Jason Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
On Jul 14, 2010, at 12:50 PM, Lekpa Duukori <duukori.gmail.com> wrote:
> Hello,
> 
> I am having some trouble with some analysis on mass weighted covariance
> matrix from ptraj
> 
> I am trying to get entropy estimates using the Schlitter formula (Chem Phys
> Lett, 1993,215,617). I first do an rms fit to the first frame of my data
> using the following ptraj commands ( I am using AmberTools 1.2)
> 
> trajin  model.mdcrd.nowaters
> trajout model.mdcrd.fit
> rms first mass out rms.out.fit
> 
> Then do
> 
> trajin model.mdcrd.fit
> matrix mwcovar out mwcovar.out
> 
> I then use the following python script to calculate the entropy
> 
> #!/usr/bin/python
> import numpy
> sigma = numpy.loadtxt('mwcovar.out')
> hbar = 1.054571628e-34 #Joules seconds
> T = 300.0 # Kelvin
> Kb = 1.3806504e-23 #Joules/Kelvin
> Euler = numpy.exp(1)
> constant = 10e-23 #Angstroms squared multiplied by g --> Kg (10^-3)
> 
> unit_matrix = numpy.eye(len(sigma[0]),len(sigma[0]),dtype=float)
> 
> matrix = unit_matrix + ((Kb*T*Euler*Euler)/(hbar*hbar))*sigma*constant
> Entropy = 0.5*Kb*numpy.log(numpy.linalg.det(matrix))
> 
> But I get an infinite determinant and a NaN entropy, the elements matrix are
> very large (10^26 or so, see below)
> 
> I have done some dimensional analysis and think my units should be ok, but
> the values in the matrix indicates otherwise so I don't know exactly what is
> going wrong here. Any comments welcome.
> 
> Thanks.
> 
> Lekpa
> 
> mwcovar matrix
> [[ 0.75  -0.541  0.269 ...,  0.232 -0.571  0.065]
> [-0.541  0.894 -0.4   ..., -0.597  0.793 -0.113]
> [ 0.269 -0.4    1.099 ...,  0.354 -0.537  0.167]
> ...,
> [ 0.232 -0.597  0.354 ...,  1.102 -0.755 -0.031]
> [-0.571  0.793 -0.537 ..., -0.755  1.762 -0.103]
> [ 0.065 -0.113  0.167 ..., -0.031 -0.103  0.491]]
> 
> 
> Output of python script
> 
> [[  2.06396838e+26  -1.48880919e+26   7.40276658e+25 ...,   6.38454218e+25
>   -1.57136792e+26   1.78877259e+25]
> [ -1.48880919e+26   2.46025031e+26  -1.10078313e+26 ...,  -1.64291883e+26
>    2.18230256e+26  -3.10971236e+25]
> [  7.40276658e+25  -1.10078313e+26   3.02440166e+26 ...,   9.74193074e+25
>   -1.47780136e+26   4.59576959e+25]
> ...,
> [  6.38454218e+25  -1.64291883e+26   9.74193074e+25 ...,   3.03265754e+26
>   -2.07772817e+26  -8.53106929e+24]
> [ -1.57136792e+26   2.18230256e+26  -1.47780136e+26 ...,  -2.07772817e+26
>    4.84894971e+26  -2.83451657e+25]
> [  1.78877259e+25  -3.10971236e+25   4.59576959e+25 ...,  -8.53106929e+24
>   -2.83451657e+25   1.35121130e+26]]
> -inf
> Entropy =  nan
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jul 14 2010 - 13:00:03 PDT
Custom Search